[
  {
    "molid": "mol19262",
    "smiles": "CN(C)CCSc1cc(-c2ccc3ccccc3c2)nc2ccccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCSc1cc(-c2ccc3ccccc3c2)[nH+]c2ccccc12",
        "std_free_energy": -4.484609603881836,
        "relative_population": 0.0745962864888592
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCSc1cc(-c2ccc3ccccc3c2)nc2ccccc12",
        "std_free_energy": -7.002748966217041,
        "relative_population": 0.9254037135111407
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCSc1cc(-c2ccc3ccccc3c2)[nH+]c2ccccc12",
        "std_free_energy": -2.230285882949829,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]